The CP2K project : input section DIIS

Section DIIS

Index of all sections. This section is located at __ROOT__%MOTION%BAND%OPTIMIZE_BAND%DIIS.

Activate the DIIS based optimization procedure for BAND. This section can not be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

MAX_SD_STEPS
Specify the maximum number of SD steps to perform before switching on DIIS (the minimum number will always be equal to N_DIIS).
This optional keyword expects an integer. Default value: 1
MAX_STEPS
Specify the maximum number of optimization steps
This optional keyword expects an integer. Default value: 100
N_DIIS
N_DIIS 4
Number of history vectors to be used with DIIS
This optional keyword expects an integer. Default value: 7
variants: NDIIS
STEPSIZE
STEPSIZE
Initial stepsize used for the line search, sometimes this parametercan be reduced to stablize DIIS
This optional keyword expects a real. Default value: 1.0000000000000000E+00
MAX_STEPSIZE
MAX_STEPSIZE
Maximum stepsize used for the line search, sometimes this parametercan be reduced to stablize the LS for particularly difficult initial geometries
This optional keyword expects a real. Default value: 2.0000000000000000E+00
NP_LS
NP_LS
Number of points used in the line search SD.
This optional keyword expects an integer. Default value: 2
NO_LS
Does not perform LS during SD. Useful in combination with a proper STEPSIZE for particularly out of equilibrium starting geometries.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
CHECK_DIIS
Performes a series of checks on the DIIS solution in order to accept the DIIS step. If set to .FALSE. the only check performed is that the angle between the DIIS solution and the reference vector is less than Pi/2. Can be useful if many DIIS steps are rejected.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: T


Back to the CP2K homepage or the latest version of this manual